Ba 3 CrN 3 H: A New Nitride-Hydride with Trigonal Planar Cr 4+
The nitride-hydride Ba 3 CrN 3 H was obtained in single crystalline form using flux growth techniques based on alkaline earth metals. Ba 3 CrN 3 H crystallizes in the hexagonal space group P6 3 /m (Nr 176), with the lattice parameters a = 8.0270(2) Å, c = 5.6240(1) Å, and Z = 2. The structure comprises [CrN 3 ] 5- trigonal planar units and [HBa 6 ] 11+ octahedral units. The presence of anionic hydrogen in the structure has been verified by 1 H NMR experiments. DFT calculations show that the addition of hydrogen increases the stability of the phase versus Ba 3 CrN 3 . The two d-electrons of Cr 4+ are located in the nonbonding d z 2 orbital, rendering Ba 3 CrN 3 H nonmagnetic and insulating.
Physics, Astronomy, and Materials Science
Falb, Nathaniel W., Jennifer N. Neu, Tiglet Besara, Jeffrey B. Whalen, David J. Singh, and Theo Siegrist. "Ba3CrN3H: A New Nitride-Hydride with Trigonal Planar Cr4+." Inorganic chemistry 58, no. 5 (2019): 3302-3307.